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9780521644846

How to Use Excel® in Analytical Chemistry: And in General Scientific Data Analysis

by
  • ISBN13:

    9780521644846

  • ISBN10:

    0521644844

  • Format: Paperback
  • Copyright: 2001-02-05
  • Publisher: Cambridge University Press

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Summary

Because of their intuitive layout, extensive mathematical capabilities, and convenient graphics, spreadsheets provide an easy, straightforward route to scientific computing. This textbook for undergraduate and entry-level graduate chemistry and chemical engineering students uses Excel, the most powerful available spreadsheet, to explore and solve problems in general and chemical data analysis. This is the only up-to-date text on the use of spreadsheets in chemistry. The book discusses topics including statistics, chemical equilibria, pH calculations, titrations, and instrumental methods such as chromatography, spectrometry, and electroanalysis. It contains many examples of data analysis, and uses spreadsheets for numerical simulations, and testing analytical procedures. It also treats modern data analysis methods such as linear and non-linear least squares in great detail, as well as methods based on Fourier transformation. The book shows how matrix methods can be powerful tools in data analysis, and how easily these are implemented on a spreadsheet and describes in detail how to simulate chemical kinetics on a spreadsheet. It also introduces the reader to the use of VBA, the macro language of Microsoft Office, which lets the user import higher-level computer programs into the spreadsheet.

Table of Contents

Preface xi
PART I INTRODUCTION TO USING THE SPREADSHEET
How to use Excel
1(38)
Starting Windows
2(1)
A first look at the spreadsheet
3(4)
A simple spreadsheet and graph
7(6)
Making a graph in Excel 97 or a more recent version
9(2)
Making a graph in Excel 5 or Excel 95
11(2)
Addressing a spreadsheet cell
13(2)
More on graphs
15(6)
Mathematical operations
21(5)
Error messages
26(1)
Naming and annotating cells
27(1)
Viewing the spreadsheet
28(1)
Printing
29(1)
Help!
30(1)
The case of the changing options
31(1)
Importing macros and data
32(1)
Differences between the various versions of Excel
33(2)
Some often-used spreadsheet commands
35(1)
Changing the default settings
36(1)
Summary
37(2)
PART II STATISTICS AND RELATED METHODS
Introduction to statistics
39(51)
Gaussian statistics
39(6)
Replicate measurements
45(6)
The propagation of imprecision from a single parameter
51(3)
The propagation of imprecision from multiple parameters
54(4)
The weighted average
58(2)
Least-squares fitting to a proportionality
60(6)
Least-squares fitting to a general straight line
66(5)
Looking at the data
71(2)
What is `normal'?
73(5)
Poissonian statistics
78(1)
How likely is the improbable?
79(4)
Summary
83(7)
More on least squares
90(31)
Multi-parameter fitting
90(3)
Fitting data to a quadratic
93(1)
Least squares for equidistant data: smoothing and differentiation
94(5)
Weighted least squares
99(4)
Another example of weighted least squares: enzyme kinetics
103(2)
Non-linear data fitting
105(13)
Some kinetic data
106(3)
A double exponential
109(6)
False minima
115(1)
Enzyme kinetics revisited
116(1)
SolverAid
117(1)
Summary
118(3)
PART III CHEMICAL EQUILIBRIUM
Acids, bases, and salts
121(54)
The mass action law and its graphical representations
121(6)
Conservation laws, proton balance, and pH calculations
127(3)
Titrations of monoprotic acids and bases
130(3)
Schwartz and Gran plots
133(3)
The first derivative
136(6)
A more general approach to data fitting
142(4)
Buffer action
146(2)
Diprotic acids and bases, and their salts
148(4)
Polyprotic acids and bases, and their salts
152(3)
Activity corrections
155(6)
A practical example
161(11)
Summary
172(3)
Other ionic equilibria
175(48)
Complex formation
175(5)
Chelation
180(2)
Extraction
182(3)
Solubility
185(5)
Precipitation and dissolution
190(4)
Precipitation titrations
194(6)
The von Liebig titration
200(4)
The graphical representation of electrochemical equilibria
204(7)
Redox titrations
211(6)
Redox buffer action
217(3)
Summary
220(3)
PART IV INSTRUMENTAL METHODS
Spectrometry, chromatography, and voltammetry
223(42)
Spectrometric pKa determination
223(2)
Multi-component spectrometric analysis 1
225(2)
Multi-component spectrometric analysis 2
227(4)
The absorbance-absorbance diagram
231(3)
Chromatographic plate theory 1
234(5)
Chromatographic plate theory 2
239(4)
Peak area, position, and width
243(2)
Determining the number of theoretical plates
245(3)
Optimizing the mobile phase velocity
248(3)
Polarography
251(6)
Linear sweep and cyclic voltammetry 1
257(4)
Linear sweep and cyclic voltammetry 2
261(2)
Summary
263(2)
PART V MATHEMATICAL METHODS
Fourier transformation
265(46)
Introduction to Fourier transformation
265(12)
Interpolation and filtering
277(8)
Differentiation
285(3)
Aliasing and leakage
288(7)
Convolution
295(9)
Deconvolution
304(5)
Summary
309(2)
Standard mathematical operations
311(34)
The Newton-Raphson method
311(2)
Non-linear least squares
313(1)
Signal averaging
314(2)
Lock-in amplification
316(2)
Data smoothing
318(6)
Peak fitting
324(4)
Integration
328(3)
Differentiation
331(4)
Semi-integration and semi-differentiation
335(1)
Interpolation
336(1)
Matrix manipulation
337(4)
Overflow
341(2)
Summary
343(2)
Numerical simulation of chemical kinetics
345(30)
Introduction
345(1)
The explicit method
346(13)
First-order kinetics
346(2)
Numerical accuracy
348(2)
Dimerization kinetics
350(1)
A user-defined function to make the spreadsheet more efficient
351(2)
Trimerization kinetics
353(1)
Monomer-dimer kinetics
354(1)
Polymerization kinetics
355(4)
Implicit numerical simulation
359(6)
First-order kinetics
359(1)
Dimerization kinetics
360(1)
Trimerization kinetics
361(1)
Monomer-dimer kinetics
362(1)
Polymerization kinetics
363(2)
Some applications
365(9)
Autocatalysis
365(2)
Heterogeneous catalysis
367(2)
The steady-state approximation
369(3)
Oscillating reactions: the Lotka model
372(2)
Summary
374(1)
PART VI SPREADSHEET PROGRAMMING
Some useful macros
375(108)
What is a macro?
375(20)
The macro module
376(2)
Reading and modifying the contents of a single cell
378(4)
Reading and modifying the contents of a block of cells
382(2)
Two different approaches to modifying a block of cells
384(3)
Numerical precision
387(2)
Communication via boxes
389(4)
Subroutines
393(2)
A case study: interpolating in a set of equidistant data
395(10)
Step-by-step
396(5)
The finished product
401(4)
Propagation of imprecision
405(5)
Installing and customizing a macro
410(5)
Installing external macros
410(1)
Assigning a shortcut key
411(1)
Embedding in a menu
412(2)
Miscellany
414(1)
Fourier transformation
415(11)
Forward Fourier transformation
416(4)
Descriptive notes
420(1)
A bidirectional Fourier transformation macro
421(5)
Convolution and deconvolution
426(6)
Weighted least squares
432(10)
The algorithm
432(1)
Implementation
433(9)
More about Solver
442(7)
Adding uncertainty estimates to Solver
442(6)
Incorporating Solver into your macro
448(1)
Smoothing and differentiating equidistant data
449(11)
Semi-integration and semi-differentiation
460(3)
Reducing data density
463(3)
An overview of VBA
466(15)
Objects
467(1)
Properties and methods
467(1)
Data types
468(1)
Expressions
469(1)
Statements
470(1)
Active regions
470(1)
Cells
471(1)
Ranges
472(1)
Subroutines
473(1)
Macros
474(1)
Functions
474(1)
Message boxes
475(1)
Input boxes
475(1)
Dialog boxes
476(1)
Collective statements
476(1)
For...Next loops
477(1)
Do loops
478(1)
Conditional statements
479(1)
Exit statements
480(1)
Summary
481(2)
Index 483

Supplemental Materials

What is included with this book?

The New copy of this book will include any supplemental materials advertised. Please check the title of the book to determine if it should include any access cards, study guides, lab manuals, CDs, etc.

The Used, Rental and eBook copies of this book are not guaranteed to include any supplemental materials. Typically, only the book itself is included. This is true even if the title states it includes any access cards, study guides, lab manuals, CDs, etc.

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